[Pw_forum] Error in routine read_rho_xml

[Dae Kwang Jun]

Dear all,

I am trying to run a vc-relax calculation for a AlN-ZnO superlattice. I get
the following error:


 A final scf calculation at the relaxed structure.
 The G-vectors are recalculated for the final unit cell
 Results may differ from those at the preceding step.
....
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_rho_xml (1):
     dimensions do not match
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I ran the calculation with wf_collect = .true. and I didn't change the
number of processors in the restart. Also, I am able to run calculations
for vc_relax for other systems in the same computer. The version that I am
using is Quantum ESPRESSO 5.4.0. It appears that the problem is with the
restart option. So far, this is the only system in which I had to restart
the calculation. I am planning to retry with the option electron_maxstep
set to 200 to see what happens. Here is the input file that I used:

&CONTROL
calculation = 'vc-relax'
verbosity = 'high'
restart_mode = 'restart'
tstress = .true.
tprnfor = .true.
outdir = '/home/files'
pseudo_dir = '/espresso-5.4.0/pseudo'
prefix = '001_6x6_AlN-ZnO_vcr'
nstep = 100
wf_collect = .true.
/
&SYSTEM
ibrav = 4
a = 3.18
c = 62.436
nat = 48
ntyp = 4
ecutwfc = 45
ecutrho = 370
occupations = 'smearing'
degauss = 0.01
/
&ELECTRONS
mixing_beta = 0.3
diagonalization = 'david'
mixing_mode = 'local-TF'
conv_thr = 1.D-7
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Al  27   Al.pbe-n-van.UPF
N   14   N.pbe-van_ak.UPF
Zn  65   Zn.pbe-van.UPF
O   16   O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Zn    1.590000    0.917987    2.600000
 O    0.000000    1.835974    1.950000
 O    1.590000    0.917987    4.550000
Zn    0.000000    1.835974    5.200000
Zn    1.590000    0.917987    7.800000
 O    0.000000    1.835974    7.150000
 O    1.590000    0.917987    9.750000
Zn    0.000000    1.835974   10.400000
Zn    1.590000    0.917987   13.000000
 O    0.000000    1.835974   12.349999
 O    1.590000    0.917987   14.949999
Zn    0.000000    1.835974   15.599999
Zn    1.590000    0.917987   18.199999
 O    0.000000    1.835974   17.549999
 O    1.590000    0.917987   20.150000
Zn    0.000000    1.835974   20.799999
Zn    1.590000    0.917987   23.400000
 O    0.000000    1.835974   22.750000
 O    1.590000    0.917987   25.349998
Zn    0.000000    1.835974   26.000000
Zn    1.590000    0.917987   28.600000
 O    0.000000    1.835974   27.950001
 O    1.590000    0.917987   30.549999
Al    0.000000    1.835974   31.174801
Al    1.590000    0.917987   33.664803
 N    0.000000    1.835974   33.042301
 N    1.590000    0.917987   35.532303
Al    0.000000    1.835974   36.154800
Al    1.590000    0.917987   38.644802
 N    0.000000    1.835974   38.022301
 N    1.590000    0.917987   40.512299
Al    0.000000    1.835974   41.134800
Al    1.590000    0.917987   43.624802
 N    0.000000    1.835974   43.002300
 N    1.590000    0.917987   45.492302
Al    0.000000    1.835974   46.114799
Al    1.590000    0.917987   48.604801
 N    0.000000    1.835974   47.982300
 N    1.590000    0.917987   50.472298
Al    0.000000    1.835974   51.094803
Al    1.590000    0.917987   53.584805
 N    0.000000    1.835974   52.962303
 N    1.590000    0.917987   55.452301
Al    0.000000    1.835974   56.074802
Al    0.000000    1.835974   61.054802
Al    1.590000    0.917987   58.564804
 N    0.000000    1.835974   57.942303
 N    1.590000    0.917987   60.432304
K_POINTS {automatic}
8 8 2 0 0 0

Both ZnO and AlN are in wurtzite struture. They are stacked on the 0001
direction. I used 6 layers of ZnO and 6 layers of AlN. I am trying to
calculate their band offsets.
I would like to know how to solve this problem. Also, I would like to know
any general advice regarding the input. Thank you in advance.

Sincerely,

Dae Kwang Jun
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